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Na(TiBr4)2

Alexandria ALEX

Alex-ID: agm003522862 · 空间群: C2/m (#12)

基础信息

化学式
Na(TiBr4)2
Alex-ID
agm003522862
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
476.25
ų
晶胞参数 a
6.8941
Å
晶胞参数 b
8.4750
Å
晶胞参数 c
8.4750
Å
α 角
75.59
°
β 角
84.65
°
γ 角
84.65
°

组成

元素组成(原子分数)
组成信息
化学式
Na(TiBr4)2
Na
1.00 · 9.1%
Ti
2.00 · 18.2%
Br
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0548
eV/atom
形成能
-1.2192
eV/atom
校正后总能量
-43.9031
eV
原始总能量
-43.9031
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
8.1411
总磁矩
1.0037
μB

其他信息

原型 ID

AB2C8_12_spg12

分解产物

TiBr4 TiBr3 NaBr

计算时间

2022-03-16 00:59:21.944202

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003522862).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003522862
data_agm003522862
_cell_length_a     6.89414
_cell_length_b     8.47504
_cell_length_c     8.47504
_cell_angle_alpha  75.59222
_cell_angle_beta   84.64813
_cell_angle_gamma  84.64813
_cell_volume       476.25380
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.65473 0.80092 0.80092 1.00000
  Ti2 Ti 0.34527 0.19908 0.19908 1.00000
  Br1 Br 0.23441 0.29757 0.93008 1.00000
  Br2 Br 0.76559 0.06992 0.70243 1.00000
  Br3 Br 0.30646 0.81253 0.81253 1.00000
  Br4 Br 0.69354 0.18747 0.18747 1.00000
  Br5 Br 0.23441 0.93008 0.29757 1.00000
  Br6 Br 0.76559 0.70243 0.06992 1.00000
  Br7 Br 0.79310 0.63178 0.63178 1.00000
  Br8 Br 0.20690 0.36822 0.36822 1.00000
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